The urokinase plasminogen activator binding to its receptor: a quantum biochemistry description within an in/homogeneous dielectric function framework with application to uPA–uPAR peptide inhibitors
Pablo A. Morais, F. F. Maia, Christian Solís‐Calero, E. W. S. Caetano, V. N. Freire, Hernandes F. Carvalho
Abstract
DFT calculations using the MFCC fragment-based model considering a spatial-dependent dielectric function based on the Poisson–Boltzmann approximation were performed to describe the uPA–uPAR interactions.
Topics & Concepts
Urokinase receptorUrokinaseHomogeneousPlasminogen activatorPeptideReceptorChemistryBiochemistryFunction (biology)Cancer researchBiophysicsBiologyCell biologyPhysicsMedicineInternal medicineEndocrinologyStatistical physicsProtease and Inhibitor MechanismsBlood Coagulation and Thrombosis MechanismsAntioxidant Activity and Oxidative Stress